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WIN-64821

CAT: 0013-GTR19228162-02Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19228162-02Size:2 mg
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Description
WIN-64821 (CAS 150881-27-9) is a natural product used as a reference standard in research. It acts as a competitive antagonist of the neurokinin-1 receptor (NK1R) and is employed in vitro to study neuropeptide signaling pathways and potential therapeutic applications.
CAS Number
150881-27-9
Field of Research
Epigenetics & Chromatin
Smiles
O=C1NC (Cc2ccccc2) C (=O) N2C1CC1 (C2Nc2ccccc12) C12CC3N (C1Nc1ccccc21) C (=O) C (Cc1ccccc1) NC3=O
Molecular Formula
C40H36N6O4
Molecular Weight
664.766
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Win 64821

WIN 64821 is a pyrroloindole.

CAS Number150881-27-9
PubChem CID11981167
IUPAC Name(1R,4S,7S)-4-benzyl-9-[(1R,4S,7S,9R)-4-benzyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
Molecular FormulaC40H36N6O4
Molecular Weight664.7
XLogP5.2
Topological Polar Surface Area123
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count50
Formal Charge0
Complexity1310
SMILES
C1[C@H]2C(=O)N[C@H](C(=O)N2[C@@H]3[C@]1(C4=CC=CC=C4N3)C56C[C@H]7C(=O)N[C@H](C(=O)N7[C@H]5NC8=CC=CC=C68)CC9=CC=CC=C9)CC1=CC=CC=C1
InChI
InChI=1S/C40H36N6O4/c47-33-31-21-39(25-15-7-9-17-27(25)43-37(39)45(31)35(49)29(41-33)19-23-11-3-1-4-12-23)40-22-32-34(48)42-30(20-24-13-5-2-6-14-24)36(50)46(32)38(40)44-28-18-10-8-16-26(28)40/h1-18,29-32,37-38,43-44H,19-22H2,(H,41,47)(H,42,48)/t29-,30-,31-,32-,37+,38+,39-,40?/m0/s1
InChIKey
ZEANERNKMXBETI-RHBMHTMXSA-N
Chemical Structure
2D Structure
2D structure of Win 64821
CAS: 150881-27-9
CID: 11981167
Formula: C40H36N6O4
MW: 664.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight664.7
XLogP35.2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass664.27980365
Monoisotopic Mass664.27980365
Topological Polar Surface Area123 Ų
Heavy Atom Count50
Formal Charge0
Complexity1310
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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